On Thursday 19 October 2006 14:02, Eike Jordan wrote: > Due to migration from Chime-plugin to Jmol-applet it would be very > handy, if one can validate molecule data files (and applied scripts) > with Jmol. > > As we do have at last up to 4000 data files (mol, xyz, pdb, cub), > validation should be done in a batch job. > > If anybody can give me a hint, where to start within the Jmol-API?
What do you want to validate? For reasonable bond lengths? That is, the sort of things WHAT_CHECK/_IF does? An option here would be to use the CDK which has a validation engine, which already does a number of checks, and is easily extended. It could be combined with Jmol in Bioclipse, to visualize problems and errors. Egon -- [EMAIL PROTECTED] Cologne University Bioinformatics Center (CUBIC) Blog: http://chem-bla-ics.blogspot.com/ GPG: 1024D/D6336BA6 ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
